GENERAL INFO

Title: ori-Int
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1402
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sangita, Kachhap
Formula: C1868H3558FeN471O885S19
Calculation type: Single point Structure
Method(s): ONIOM B3LYP AMBER - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -17 5 1 5 1 5

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -3306.15929193 Eh
low model 81.899077560721 Eh
high model -3306.159291925566 Eh
low real 69.928680500415 Eh
Oniom : Extrapolated energy -3318.129688985872 Eh

Energy Value Units
HF 81.8990776 Eh

Spin

S^2

S**2 before annihilation = 7.0189

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3158 48.6160 27.4345 57.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7507 186.8124 -63.4145 43.6799 0.1623 240.7870

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